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Information card for entry 7246038
Preview
| Coordinates | 7246038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 N O8.5 |
|---|---|
| Calculated formula | C13 H14 N O8.5 |
| SMILES | OC(=O)c1cc(O)c(O)c(O)c1.[O-]C(=O)c1c[nH+]ccc1.O.O |
| Title of publication | Crystal engineering, electron density analysis, and in situ variable temperature studies on co-crystal between nicotinic acid and gallic acid sesquihydrate |
| Authors of publication | Iqbal, Infal; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 770 - 784 |
| a | 11.7567 ± 0.0003 Å |
| b | 11.7617 ± 0.0003 Å |
| c | 12.4158 ± 0.0003 Å |
| α | 92.673° |
| β | 115.837° |
| γ | 115.556° |
| Cell volume | 1334.57 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294326 (current) | 2024-09-02 | cif/7: Fixing some Z values and formulae |
7246038.cif |
| 288248 | 2023-12-12 | cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names. |
7246038.cif |
| 281416 | 2023-03-04 | cif/ Updating files of 7246035, 7246036, 7246037, 7246038, 7246039, 7246040, 7246041, 7246042, 7246043 Original log message: Adding full bibliography for 7246035--7246043.cif. |
7246038.cif |
| 280009 | 2022-12-23 | cif/ Adding structures of 7246035, 7246036, 7246037, 7246038, 7246039, 7246040, 7246041, 7246042, 7246043 via cif-deposit CGI script. |
7246038.cif |
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Users of the data should acknowledge the original authors of the
structural data.